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Triterpenoids

gypenoside XLIX

绞股蓝皂苷XLIX

PHY-NP-00446 · Natural product research catalog

Catalog numberPHY-NP-00446
CAS number94987-08-3
Molecular formulaC52H86O21
Molecular weight1047.239 g/mol
Chemical classTriterpenoids
Main reported sourceGynostemma pentaphyllum
Purity / assayMin. 98%
Other purity specifications available on inquiry.

Chemical structure

Chemical structure of gypenoside XLIX

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Product information

gypenoside XLIX is listed in the Triterpenoids section of the Phytide Bio research catalog. Standard pack sizes are 5, 10, 20, 50 and 100 mg.

For research use only. Not for human or veterinary use, diagnosis or treatment.

Names & identifiers

IUPAC name(3S,5S,8R,9S,10S,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,14-tetramethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
SMILESC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](CCC=C(C)C)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O
InChIKeyAFEVCSJFNQWWDF-AZFNEDKCSA-N
Subclass / scaffoldDammarane and Protostane triterpenoids;皂苷/苷
PubChem CID16007240

Computed properties

Exact mass (Da)1046.5662Predicted LogP-0.7162
Predicted TPSA (Ų)333.67H-bond donors12
H-bond acceptors21Rotatable bonds15

Calculated values from the supplied dataset; not measured batch specifications.

View additional properties & classification
Ring count8
Aromatic rings0
Fraction Csp³0.942
Synthetic accessibility score6.89
QED score0.055
Lipinski rule violations3
NPClassifier pathwayTerpenoids
NPClassifier superclassTriterpenoids
NPClassifier classDammarane and Protostane triterpenoids
Parent SMILESCC(C)=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
Parent formulaC52H86O21
Parent molecular weight1047.239
Specified stereocenters27
Unspecified stereocenters0

Reported natural occurrence

Main reported sourceGynostemma pentaphyllum
Reported source familiesCucurbitaceae

Reported natural occurrence does not establish the manufacturing origin of the supplied material.

View occurrence records & references
LOTUS / Wikidata speciesGynostemma pentaphyllum[5]
All reported source familiesCucurbitaceae[1]
LOTUS species records1
LOTUS reference records5
COCONUT occurrence recordsColeostephus myconis; Dahlia pinnata; Gynostemma pentaphyllum; Pertusaria wulfenii; Synotis alata
COCONUT organism records5
COCONUT identifierCNP0122051.1
Source reference DOI(s)10.1021/NP0499012.S001

Records are inherited from the supplied dataset and are not independently verified. Taxonomic names may include synonyms.

Documents & specifications

Certificate of analysis (COA)Batch-specific COA available on request; no PDF published yet
Safety data sheet (SDS)Not yet published
Storage / solubilityProduct-specific conditions to be confirmed
ShippingConfirmed with the quotation

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